4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(thiophen-2-yl)ethyl]benzamide

• ChemBase ID: 570022
• Molecular Formular: C22H26N2O3S
• Molecular Mass: 398.51844
• Monoisotopic Mass: 398.1664137
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC(c2sccc2)C)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NC(c1cccs1)C)C1CC1
• InChI: InChI=1S/C22H26N2O3S/c1-15(20-3-2-14-28-20)23-21(25)16-6-8-18(9-7-16)27-19-10-12-24(13-11-19)22(26)17-4-5-17/h2-3,6-9,14-15,17,19H,4-5,10-13H2,1H3,(H,23,25)
• InChIKey: QIZJMRJBEZKGRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(thiophen-2-yl)ethyl]benzamide
• IUPAC Traditional name: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(thiophen-2-yl)ethyl]benzamide
• Synonyms: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[1-(2-thienyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.98564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9773166
• LogD (pH = 7.4): 2.977317
• Log P: 2.977317
• Molar Refractivity: 109.5391 cm^3
• Polarizability: 42.10206 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -5.43
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6